ID: ALA5267327

Max Phase: Preclinical

Molecular Formula: C57H104N14O12S

Molecular Weight: 1209.61

Representations

Canonical SMILES:  CCCCCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C57H104N14O12S/c1-4-5-6-7-8-9-10-11-12-13-16-22-35-63-57(84)64-36-25-21-28-43-52(79)69-44(54(81)71-50(40(2)72)55(82)83)29-20-24-34-61-49(77)39-66-47(75)32-18-15-14-17-31-46(74)65-38-48(76)60-33-23-19-27-42(67-41(3)73)51(78)70-45(53(80)68-43)30-26-37-62-56(58)59/h40,42-45,50,72H,4-39H2,1-3H3,(H,60,76)(H,61,77)(H,65,74)(H,66,75)(H,67,73)(H,68,80)(H,69,79)(H,70,78)(H,71,81)(H,82,83)(H4,58,59,62)(H2,63,64,84)/t40-,42+,43+,44+,45+,50+/m1/s1

Standard InChI Key:  OOJBFMBBAXVVCG-YPSRGJAUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1209.61

Molecular Weight (Monoisotopic): 1208.7679

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Fiorentino F, Mai A, Rotili D..  (2021)  Emerging Therapeutic Potential of SIRT6 Modulators.,  64  (14.0): [PMID:34213345] [10.1021/acs.jmedchem.1c00601]

Source

Source(1):

• Scientific Literature